2-[(2E,4E)-4-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]hepta-2,4-dien-2-yl]-1,3-benzoxazole

C52H39NO — CID 139394626

About 2-[(2E,4E)-4-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]hepta-2,4-dien-2-yl]-1,3-benzoxazole

2-[(2E,4E)-4-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]hepta-2,4-dien-2-yl]-1,3-benzoxazole (PubChem CID 139394626) has the molecular formula C52H39NO and a molecular weight of 693.89 g/mol. Its IUPAC name is 2-[(2E,4E)-4-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]hepta-2,4-dien-2-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[(2E,4E)-4-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]hepta-2,4-dien-2-yl]-1,3-benzoxazole
• PubChem CID: 139394626
• Molecular Formula: C52H39NO
• Molecular Weight: 693.89 g/mol
• Exact Mass: 693.30
• IUPAC Name: 2-[(2E,4E)-4-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]hepta-2,4-dien-2-yl]-1,3-benzoxazole
• SMILES: CC/C=C(\C=C(/C)c1nc2ccccc2o1)c1c2ccccc2c(-c2cccc(-c3ccc(-c4ccccc4)cc3-c3ccccc3)c2)c2ccccc12
• InChI: InChI=1S/C52H39NO/c1-3-17-40(32-35(2)52-53-48-28-14-15-29-49(48)54-52)50-43-24-10-12-26-45(43)51(46-27-13-11-25-44(46)50)41-23-16-22-39(33-41)42-31-30-38(36-18-6-4-7-19-36)34-47(42)37-20-8-5-9-21-37/h4-34H,3H2,1-2H3/b35-32+,40-17+
• InChIKey: GATYCLDPEJDLKN-KFSRFXPISA-N
• XLogP: 14.70
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.89
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-4-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]hepta-2,4-dien-2-yl]-1,3-benzoxazole?

The IUPAC name of 2-[(2E,4E)-4-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]hepta-2,4-dien-2-yl]-1,3-benzoxazole (CID 139394626) is 2-[(2E,4E)-4-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]hepta-2,4-dien-2-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[(2E,4E)-4-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]hepta-2,4-dien-2-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[(2E,4E)-4-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]hepta-2,4-dien-2-yl]-1,3-benzoxazole is CC/C=C(\C=C(/C)c1nc2ccccc2o1)c1c2ccccc2c(-c2cccc(-c3ccc(-c4ccccc4)cc3-c3ccccc3)c2)c2ccccc12.

What is the InChIKey of 2-[(2E,4E)-4-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]hepta-2,4-dien-2-yl]-1,3-benzoxazole?

The InChIKey is GATYCLDPEJDLKN-KFSRFXPISA-N. The full InChI is InChI=1S/C52H39NO/c1-3-17-40(32-35(2)52-53-48-28-14-15-29-49(48)54-52)50-43-24-10-12-26-45(43)51(46-27-13-11-25-44(46)50)41-23-16-22-39(33-41)42-31-30-38(36-18-6-4-7-19-36)34-47(42)37-20-8-5-9-21-37/h4-34H,3H2,1-2H3/b35-32+,40-17+.

What are the key properties of 2-[(2E,4E)-4-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]hepta-2,4-dien-2-yl]-1,3-benzoxazole?

2-[(2E,4E)-4-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]hepta-2,4-dien-2-yl]-1,3-benzoxazole has a molecular weight of 693.89 g/mol, XLogP of 14.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,4E)-4-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]hepta-2,4-dien-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 139394626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).